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Simulations of Defect and Diffusion Properties in The Interstitial CU-C Solid Solutions

Published online by Cambridge University Press:  10 February 2011

D.E. Ellis ,
K.C. Mundim ,
D. Fuks ,
S. Dorfman  and
A. Berner
D.E. Ellis
Affiliation:
Dept. of Physics and Astronomy and Materials Research Center, Northwestern University, Evanston IL 60208
K.C. Mundim
Affiliation:
Dept. of Physics and Astronomy and Materials Research Center, Northwestern University, Evanston IL 60208
D. Fuks
Affiliation:
Dept.of Materials Engin., Ben Gurion Univ. of the Negev, POB 653, Beer-Sheva, Israel
S. Dorfman
Affiliation:
Dept. of Physics, Technion, 32000 Haifa, Israel
A. Berner
Affiliation:
Dept. of Materials Enbin., Technion, 32000 Haifa, Israel
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Abstract

HRSEM analyses of copper/graphite interfaces are presented, showing a narrow solid solution zone. Atomistic simulations in the framework of the Generalized Simulated Annealing approach lead to very reasonable relaxed geometries around carbon interstitials and vacancy complexes of a Cu host, and for a Cu/graphite interface. Embedded Cluster Density Functional results indicate a charge transfer of ~1 e to carbon, mostly from the first neighbor shell, in all relaxed environments studied.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 527: Symposium Z – Diffusion Mechanisms in Crystalline Materials , 1998 , 69
Copyright
Copyright © Materials Research Society 1998

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References

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